#------------------------------------------------------------------------------- # Stage 2.2: Minimization #------------------------------------------------------------------------------- min_style cg min_modify dmax 0.05 line fast reset_timestep 0 thermo_style custom step fmax fnorm press vol v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy pe v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:888) dump sci all custom 1000 2.2.xyz id mol type q xs ys zs thermo 100 minimize 0.0 1.0 1000 10000 Ewald initialization ... WARNING: System is not charge neutral, net charge = 0.0108 (../kspace.cpp:325) using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.31866967 estimated absolute RMS force accuracy = 0.0035943933 estimated relative force accuracy = 1.0824409e-05 KSpace vectors: actual max1d max3d = 5279 19 29659 kxmax kymax kzmax = 11 11 19 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5 ghost atom cutoff = 11.5 binsize = 5.75, bins = 6 6 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/class2/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 44.91 | 44.95 | 45.11 Mbytes Step Fmax Fnorm Press Volume v_sysdensity v_sxx v_syy v_szz v_syz v_sxz v_sxy PotEng v_cella v_cellb v_cellc v_cellalpha v_cellbeta v_cellgamma v_sum_fx v_sum_fy v_sum_fz 0 4783.4239 23298.312 116893.16 67083.793 1.2789064 -120947.88 -130042.8 -99688.797 -13942.991 -24977.464 -1369.6998 73642.352 32.73776 32.73776 62.592124 1.5707963 1.5707963 1.5707963 6.1390892e-12 -1.8189894e-12 1.0913936e-11 21 3005.3343 5503.5901 15833.393 67083.793 1.2789064 -15803.251 -17631.705 -14065.224 -33.955347 -2082.0933 53.354366 -74530.621 32.73776 32.73776 62.592124 1.5707963 1.5707963 1.5707963 -3.5527137e-12 -6.1106675e-13 5.4001248e-12 Loop time of 2.80542 on 32 procs for 21 steps with 6563 atoms 98.7% CPU use with 32 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 73642.3517349547 -74161.5975485684 -74530.621482472 Force two-norm initial, final = 23298.312 5503.5901 Force max component initial, final = 4783.4239 3005.3343 Final line search alpha, max atom move = 2.8316522e-05 0.085100615 Iterations, force evaluations = 21 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21897 | 0.26684 | 0.33317 | 4.4 | 9.51 Bond | 0.0016212 | 0.0021942 | 0.0033119 | 0.9 | 0.08 Kspace | 1.3738 | 1.6092 | 1.9866 | 12.5 | 57.36 Neigh | 0.027998 | 0.028145 | 0.028295 | 0.1 | 1.00 Comm | 0.44264 | 0.80683 | 1.0554 | 17.8 | 28.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09222 | | | 3.29 Nlocal: 205.094 ave 238 max 178 min Histogram: 1 1 5 8 6 4 2 3 0 2 Nghost: 4434.53 ave 4542 max 4304 min Histogram: 1 2 4 1 4 5 4 7 2 2 Neighs: 63883.8 ave 79706 max 51284 min Histogram: 1 1 5 11 5 2 3 2 0 2 Total # of neighbors = 2044280 Ave neighs/atom = 311.4856 Ave special neighs/atom = 1.9037026 Neighbor list builds = 12 Dangerous builds = 3 undump sci log 2.3_Velocities.out